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Compounds
ALA1736922

ID: ALA1736922

Max Phase: Preclinical

Molecular Formula: C16H17N3O4

Molecular Weight: 315.33

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: O=C(Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1)c1ccccc1

Standard InChI: InChI=1S/C16H17N3O4/c20-10-12-6-7-14(23-12)19-9-8-13(18-16(19)22)17-15(21)11-4-2-1-3-5-11/h1-5,8-9,12,14,20H,6-7,10H2,(H,17,18,21,22)/t12-,14+/m0/s1

Standard InChI Key: YGZQYMMFALYKCO-GXTWGEPZSA-N

Associated Targets(Human)

Nuclear factor erythroid 2-related factor 2 95332 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ATPase family AAA domain-containing protein 5 122566 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DNA polymerase iota 116820 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HEK293 82097 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 230 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DNA-(apurinic or apyrimidinic site) lyase 38016 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum 966862 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Properties

Molecular Weight: 315.33	Molecular Weight (Monoisotopic): 315.1219	AlogP: 1.17	#Rotatable Bonds: 4
Polar Surface Area: 93.45	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.93	CX Basic pKa:	CX LogP: 0.60	CX LogD: 0.60
Aromatic Rings: 2	Heavy Atoms: 23	QED Weighted: 0.88	Np Likeness Score: -0.13

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays